FAIRMol

Z29582968

ID 1644

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1

Formula: C28H26N4O4 | MW: 482.5400000000002

LogP: 3.787200000000002 | TPSA: 96.55000000000001

HBA/HBD: 5/2 | RotB: 6

InChIKey: DRKIPNUDTIIJLM-XXBNENTESA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Tertiary amine Lactam Aryl ether ×2 Ether ×2

Ring system

Benzene ×3 Benzimidazole Imidazole Benzodioxane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.845320-
DOCK_BASE_INTER_RANK-0.560488-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK4.452385-
DOCK_FINAL_RANK6.450718-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP231-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER4101-
DOCK_IFP::A:THR211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655229-
DOCK_MAX_CLASH_OVERLAP0.655204-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.893810-
DOCK_PRE_RANK6.256109-
DOCK_PRIMARY_POSE_ID14912-
DOCK_PRIMARY_POSE_ID30528-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP23;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER410;A:THR21-
DOCK_SCAFFOLDO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1-
DOCK_SCAFFOLDO=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1-
DOCK_SCORE-30.881600-
DOCK_SCORE-18.078400-
DOCK_SCORE_INTER-30.431500-
DOCK_SCORE_INTER-20.177600-
DOCK_SCORE_INTER_KCAL-7.268442-
DOCK_SCORE_INTER_KCAL-4.819339-
DOCK_SCORE_INTER_NORM-0.845320-
DOCK_SCORE_INTER_NORM-0.560488-
DOCK_SCORE_INTRA-0.450142-
DOCK_SCORE_INTRA1.990340-
DOCK_SCORE_INTRA_KCAL-0.107515-
DOCK_SCORE_INTRA_KCAL0.475385-
DOCK_SCORE_INTRA_NORM-0.012504-
DOCK_SCORE_INTRA_NORM0.055287-
DOCK_SCORE_KCAL-7.375947-
DOCK_SCORE_KCAL-4.317954-
DOCK_SCORE_NORM-0.857824-
DOCK_SCORE_NORM-0.502178-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.108835-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.003023-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC28H26N4O4-
DOCK_SOURCE_FORMULAC28H26N4O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP3.787200-
DOCK_SOURCE_LOGP3.787200-
DOCK_SOURCE_MW482.540000-
DOCK_SOURCE_MW482.540000-
DOCK_SOURCE_NAMEZ29582968-
DOCK_SOURCE_NAMEZ29582968-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA96.550000-
DOCK_SOURCE_TPSA96.550000-
DOCK_STRAIN_DELTA21.309576-
DOCK_STRAIN_DELTA15.243486-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT14-
EXACT_MASS482.19540531200005Da
FORMULAC28H26N4O4-
HBA5-
HBD2-
LOGP3.787200000000002-
MOL_WEIGHT482.5400000000002g/mol
QED_SCORE0.43600807924409585-
ROTATABLE_BONDS6-
TPSA96.55000000000001A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T08 T08 dockmulti_91311c650f2e_T08 4
native pose available
 4.452384698364112 -30.8816 15 0.79 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 6.4507177781433755 -18.0784 9 0.60 - Best pose
T08 — T08 4 poses · report dockmulti_91311c650f2e_T08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2059 4.452384698364112 -0.84532 -30.8816 2 18 15 0.79 0.17 0.20 0.20 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 21.3 Open pose
2058 6.8409709884873555 -0.886476 -30.7932 6 14 11 0.58 0.33 0.40 0.60 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 37.4 Open pose
2057 14.550293454728454 -1.0471 -34.8855 6 19 14 0.74 0.33 0.40 0.60 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 42.0 Open pose
2056 64.61635127882445 -0.838821 -29.0797 3 21 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
T14 — T14 4 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2507 6.4507177781433755 -0.560488 -18.0784 3 17 9 0.60 0.00 0.00 0.20 - no geometry warning; 15 clashes; 12 protein contact clashes; moderate strain Δ 15.2 Open pose
2506 6.186649520359765 -0.47441 -18.6878 3 14 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 13.3 Open pose
2505 7.7893937647803275 -0.540115 -19.1972 4 17 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.2 Open pose
2504 57.3709584559478 -0.454936 -16.0535 4 15 6 0.40 0.33 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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